GENERAL INFO

Title: 000258998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22Cl2N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1915.76564298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0828 -4.1353 -1.9450 4.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1644 -163.3147 -159.8532 7.4047 3.3241 0.2170

JOB |

Energies

Energy Value Units
SCF Done: -1915.76555132 Eh
Zero-point correction 0.375238 Eh
Thermal correction to Energy 0.398860 Eh
Thermal correction to Enthalpy 0.399805 Eh
Thermal correction to Gibbs Free Energy 0.317845 Eh
Sum of electronic and zero-point Energies -1915.390313 Eh
Sum of electronic and thermal Energies -1915.366691 Eh
Sum of electronic and thermal Enthalpies -1915.365747 Eh
Sum of electronic and thermal Free Energies -1915.447707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1269 4.2153 -1.7628 4.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9448 -162.0979 -159.0569 7.1956 -2.4083 -1.7319

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